N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine

C13H16BrN3OS — CID 106048968

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)18-12-6-8-16-13(17-12)15-7-5-10-3-4-11(14)19-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyXJBWZDFHDUAABE-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.74
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine (PubChem CID 106048968) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
PubChem CID106048968
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)18-12-6-8-16-13(17-12)15-7-5-10-3-4-11(14)19-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyXJBWZDFHDUAABE-UHFFFAOYSA-N
XLogP3.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-propan-2-yloxy-N-propylpyrimidin-2-amine
CID 80860726
N-(2-phenylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636503
N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112637415
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 106404662
N-(2-methoxyethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636373
N-(4-methylpentyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636998
2-methyl-N'-(4-propan-2-yloxypyrimidin-2-yl)pentane-1,5-diamine
CID 114151108
N-[2-(1H-imidazol-5-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112638009
N'-(4-propan-2-yloxypyrimidin-2-yl)pentane-1,5-diamine
CID 107323665
N'-(4-propan-2-yloxypyrimidin-2-yl)hexane-1,6-diamine
CID 114008164
N-[2-(2,4-dichlorophenyl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115974417
N-[(5-methylfuran-2-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112637500

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine (CID 106048968) is N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine is CC(C)Oc1ccnc(NCCc2ccc(Br)s2)n1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine?
The InChIKey is XJBWZDFHDUAABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-9(2)18-12-6-8-16-13(17-12)15-7-5-10-3-4-11(14)19-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16,17).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine has a molecular weight of 342.26 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-4-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 106048968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).